(5S)-5-[(3Z,5Z)-4-chlorohepta-1,3,5-trien-3-yl]-3-methylpyrrolidin-2-one

C12H16ClNO — CID 155714141

IUPAC(5S)-5-[(3Z,5Z)-4-chlorohepta-1,3,5-trien-3-yl]-3-methylpyrrolidin-2-one
SMILESC=C/C(=C(Cl)\C=C/C)[C@@H]1CC(C)C(=O)N1
InChIInChI=1S/C12H16ClNO/c1-4-6-10(13)9(5-2)11-7-8(3)12(15)14-11/h4-6,8,11H,2,7H2,1,3H3,(H,14,15)/b6-4-,10-9-/t8?,11-/m0/s1
InChIKeyMBDOAJJFKPCDIC-IWFQAHKESA-N
MW225.72 g/mol
LogP2.77
Rot. Bonds3

About (5S)-5-[(3Z,5Z)-4-chlorohepta-1,3,5-trien-3-yl]-3-methylpyrrolidin-2-one

(5S)-5-[(3Z,5Z)-4-chlorohepta-1,3,5-trien-3-yl]-3-methylpyrrolidin-2-one (PubChem CID 155714141) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is (5S)-5-[(3Z,5Z)-4-chlorohepta-1,3,5-trien-3-yl]-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(3Z,5Z)-4-chlorohepta-1,3,5-trien-3-yl]-3-methylpyrrolidin-2-one
PubChem CID155714141
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name(5S)-5-[(3Z,5Z)-4-chlorohepta-1,3,5-trien-3-yl]-3-methylpyrrolidin-2-one
SMILESC=C/C(=C(Cl)\C=C/C)[C@@H]1CC(C)C(=O)N1
InChIInChI=1S/C12H16ClNO/c1-4-6-10(13)9(5-2)11-7-8(3)12(15)14-11/h4-6,8,11H,2,7H2,1,3H3,(H,14,15)/b6-4-,10-9-/t8?,11-/m0/s1
InChIKeyMBDOAJJFKPCDIC-IWFQAHKESA-N
XLogP2.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (5S)-5-[(3Z,5Z)-4-chlorohepta-1,3,5-trien-3-yl]-3-methylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(3Z,5Z)-4-chlorohepta-1,3,5-trien-3-yl]-3-methylpyrrolidin-2-one?
The IUPAC name of (5S)-5-[(3Z,5Z)-4-chlorohepta-1,3,5-trien-3-yl]-3-methylpyrrolidin-2-one (CID 155714141) is (5S)-5-[(3Z,5Z)-4-chlorohepta-1,3,5-trien-3-yl]-3-methylpyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(3Z,5Z)-4-chlorohepta-1,3,5-trien-3-yl]-3-methylpyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(3Z,5Z)-4-chlorohepta-1,3,5-trien-3-yl]-3-methylpyrrolidin-2-one is C=C/C(=C(Cl)\C=C/C)[C@@H]1CC(C)C(=O)N1.
What is the InChIKey of (5S)-5-[(3Z,5Z)-4-chlorohepta-1,3,5-trien-3-yl]-3-methylpyrrolidin-2-one?
The InChIKey is MBDOAJJFKPCDIC-IWFQAHKESA-N. The full InChI is InChI=1S/C12H16ClNO/c1-4-6-10(13)9(5-2)11-7-8(3)12(15)14-11/h4-6,8,11H,2,7H2,1,3H3,(H,14,15)/b6-4-,10-9-/t8?,11-/m0/s1.
What are the key properties of (5S)-5-[(3Z,5Z)-4-chlorohepta-1,3,5-trien-3-yl]-3-methylpyrrolidin-2-one?
(5S)-5-[(3Z,5Z)-4-chlorohepta-1,3,5-trien-3-yl]-3-methylpyrrolidin-2-one has a molecular weight of 225.72 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(3Z,5Z)-4-chlorohepta-1,3,5-trien-3-yl]-3-methylpyrrolidin-2-one is sourced from PubChem (CID 155714141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).